LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - no client/server mode

variable	x index 5
variable	y index 5
variable	z index 5

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 $x 0 $y 0 $z
region		box block 0 5 0 $y 0 $z
region		box block 0 5 0 5 0 $z
region		box block 0 5 0 5 0 5
create_box	1 box
Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 500 atoms
  Time spent = 0.000656843 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
# same with NPT
#fix             1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0

thermo          10
run		50
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6176881   -5.0221006 
      10    1.1347688   -6.3153532            0   -4.6166043   -2.6072847 
      20     0.628166   -5.5624945            0     -4.62213    1.0186262 
      30   0.73767593   -5.7297655            0   -4.6254647   0.49629637 
      40   0.69517962   -5.6660345            0   -4.6253506   0.69303877 
      50   0.70150496   -5.6761362            0   -4.6259832   0.59551518 
Loop time of 0.0131519 on 4 procs for 50 steps with 500 atoms

Performance: 1642350.242 tau/day, 3801.737 timesteps/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.006074   | 0.0065379  | 0.0072589  |   0.6 | 49.71
Neigh   | 0.0014219  | 0.0015552  | 0.0017018  |   0.3 | 11.82
Comm    | 0.003546   | 0.0043943  | 0.0049584  |   0.8 | 33.41
Output  | 0.000108   | 0.00012845 | 0.00016999 |   0.0 |  0.98
Modify  | 0.00014353 | 0.00014949 | 0.00015569 |   0.0 |  1.14
Other   |            | 0.0003865  |            |       |  2.94

Nlocal:    125 ave 128 max 121 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Nghost:    1091 ave 1094 max 1089 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs:    4705 ave 4849 max 4648 min
Histogram: 2 1 0 0 0 0 0 0 0 1

Total # of neighbors = 18820
Ave neighs/atom = 37.64
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:00
